uf3.forcefield.calculatorΒΆ

This module provides the UFCalculator class for evaluating energies, forces, stresses, and other properties using the ASE Calculator protocol.

Functions

coefficients_by_interaction

Arrange flattened coefficients into dictionary based on interactions map and partition sizes.

construct_pair_potentials

Construct BSpline basis functions from coefficients and bspline.BSplineBasis handler.

evaluate_energy_3b

Evaluate energy of a configuration based on knot sequences and bspline coefficients.

evaluate_forces_3b

Evaluate forces of a configuration based on knot sequences and bspline coefficients.

regenerate_coefficients

legacy function for regenerating coefficients from LAMMPS table.

Classes

UFCalculator

ASE Calculator for energies, forces, and stresses using a fit UF potential.